#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/27/2002794.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2002794
loop_
_publ_author_name
'Wadewitz, C'
'Mueller-Buschbaum, Hk'
_publ_section_title
;
Strukturelle Unterschiede zwischen Sr2 (V O) (As O4)2 und Ba2 (V O) (P
O4)2
;
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie,
Organische Chemie (42,1987-)
;
_journal_page_first              1290
_journal_page_last               1294
_journal_volume                  51
_journal_year                    1996
_chemical_formula_structural     'Ba2 (V O) (P O4)2'
_chemical_formula_sum            'Ba2 O9 P2 V'
_chemical_name_systematic        'Dibarium oxovanadium bis(phosphate(V))'
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'I 2y'
_symmetry_space_group_name_H-M   'I 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.648(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4707(14)
_cell_length_b                   5.4433(10)
_cell_length_c                   16.97197(400)
_cell_volume                     856.9
_refine_ls_R_factor_all          0.0681
_cod_database_code               2002794
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
1/2+x,1/2+y,1/2+z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 4 c 0.585940(4) 0.451630(5) 0.164240(3) 1. 0 d
Ba2 Ba2+ 4 c 0.085310(4) 0.490100(5) 0.163510(3) 1. 0 d
V1 V4+ 2 a 0. 0.02887(3) 0. 1. 0 d
V2 V4+ 2 b 0.5 0.90539(3) 0. 1. 0 d
P1 P5+ 4 c 0.19425(2) 0.94180(3) 0.87032(1) 1. 0 d
P2 P5+ 4 c 0.69308(2) 0.00388(3) 0.868940(11) 1. 0 d
O1 O2- 4 c 0.86114(5) 0.00303(8) 0.89583(3) 1. 0 d
O2 O2- 4 c 0.36064(5) 0.98321(9) 0.89889(3) 1. 0 d
O3 O2- 4 c 0.16945(6) 0.72094(8) 0.80923(4) 1. 0 d
O4 O2- 4 c 0.63276(5) 0.06255(10) 0.94718(3) 1. 0 d
O5 O2- 4 c 0.65511(5) 0.20350(9) 0.80943(3) 1. 0 d
O6 O2- 4 c 0.12415(5) 0.86395(8) 0.94072(3) 1. 0 d
O7 O2- 4 c 0.63212(6) 0.76342(9) 0.82652(3) 1. 0 d
O8 O2- 4 c 0.14407(5) 0.18520(9) 0.83554(4) 1. 0 d
O9 O2- 2 a 0. 0.3246(2) 0. 1. 0 d
O10 O2- 2 b 0.5 0.60628(13) 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
V4+ 4.000
P5+ 5.000
O2- -2.000
